methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate

C15H17NO4S — CID 23775014

IUPACmethyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(SC(C)C)C2=O)cc1
InChIInChI=1S/C15H17NO4S/c1-9(2)21-12-8-13(17)16(14(12)18)11-6-4-10(5-7-11)15(19)20-3/h4-7,9,12H,8H2,1-3H3
InChIKeyDUMWMINQOJAALY-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.25
Rot. Bonds4

About methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate

methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate (PubChem CID 23775014) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
PubChem CID23775014
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(SC(C)C)C2=O)cc1
InChIInChI=1S/C15H17NO4S/c1-9(2)21-12-8-13(17)16(14(12)18)11-6-4-10(5-7-11)15(19)20-3/h4-7,9,12H,8H2,1-3H3
InChIKeyDUMWMINQOJAALY-UHFFFAOYSA-N
XLogP2.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
CID 19631517
methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
CID 17385752
[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium
CID 7190203
2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860684
methyl 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 100823406
[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 6923125
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 6958772
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 2732736
methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786675
methyl 4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6343150

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate (CID 23775014) is methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2C(=O)CC(SC(C)C)C2=O)cc1.
What is the InChIKey of methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate?
The InChIKey is DUMWMINQOJAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-9(2)21-12-8-13(17)16(14(12)18)11-6-4-10(5-7-11)15(19)20-3/h4-7,9,12H,8H2,1-3H3.
What are the key properties of methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate?
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate has a molecular weight of 307.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 23775014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).